CID 54698256

Schembl2206885

Structural Information

Molecular Formula
C18H22N4O3S
SMILES
CC1(C2=NC(=C(C(=O)N2CN1C)O)C(=O)NCC3=CC=CC=C3SC)C
InChI
InChI=1S/C18H22N4O3S/c1-18(2)17-20-13(14(23)16(25)22(17)10-21(18)3)15(24)19-9-11-7-5-6-8-12(11)26-4/h5-8,23H,9-10H2,1-4H3,(H,19,24)
InChIKey
STNVXDGKENWKRC-UHFFFAOYSA-N
Compound name
3-hydroxy-7,8,8-trimethyl-N-[(2-methylsulfanylphenyl)methyl]-4-oxo-6H-imidazo[1,5-a]pyrimidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

374.14127 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14855 186.4
[M+Na]+ 397.13049 196.7
[M-H]- 373.13399 190.0
[M+NH4]+ 392.17509 199.8
[M+K]+ 413.10443 191.0
[M+H-H2O]+ 357.13853 179.1
[M+HCOO]- 419.13947 199.1
[M+CH3COO]- 433.15512 217.8
[M+Na-2H]- 395.11594 186.2
[M]+ 374.14072 191.6
[M]- 374.14182 191.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe